element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3975', '0.72816492', '0.54916811', '0.0034998236', '0.37822799', '0.91361595', '0.31559392', '0.81503935', '0.64430948', '0.091816939', '0.3187876', '0.29856606', '0.65563061', '0.60078388'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.54916811] [0.33333333 0.66666667 0.37822799] [0.31559392 0. 0.81503935] [0.64430948 0. 0.09181694] [0. 0. 0.00349982] [0.33333333 0.66666667 0.91361595] [0.3187876 0. 0.29856606] [0.65563061 0. 0.60078388]] spacegroup = 157 cell = [[7.3975, 0, 0], [-3.69875, 6.4064229244954, 0], [0, 0, 5.3866]] ========================================= Step Time Energy fmax BFGS: 0 15:27:18 -88.905856 0.6882 BFGS: 1 15:27:18 -88.942907 0.5501 BFGS: 2 15:27:18 -89.049665 0.4631 BFGS: 3 15:27:18 -89.062425 0.4517 BFGS: 4 15:27:18 -89.089472 0.4036 BFGS: 5 15:27:18 -89.117373 0.3323 BFGS: 6 15:27:18 -89.140906 0.2541 BFGS: 7 15:27:18 -89.152560 0.1892 BFGS: 8 15:27:18 -89.157263 0.1747 BFGS: 9 15:27:18 -89.164141 0.1476 BFGS: 10 15:27:18 -89.168958 0.1289 BFGS: 11 15:27:18 -89.172221 0.1180 BFGS: 12 15:27:18 -89.173733 0.1080 BFGS: 13 15:27:18 -89.175325 0.1085 BFGS: 14 15:27:18 -89.177248 0.0618 BFGS: 15 15:27:18 -89.178866 0.0723 BFGS: 16 15:27:18 -89.179852 0.0739 BFGS: 17 15:27:18 -89.180653 0.1000 BFGS: 18 15:27:18 -89.181733 0.1005 BFGS: 19 15:27:18 -89.183018 0.0646 BFGS: 20 15:27:18 -89.184081 0.0531 BFGS: 21 15:27:18 -89.184820 0.0679 BFGS: 22 15:27:18 -89.185537 0.0847 BFGS: 23 15:27:18 -89.186453 0.0835 BFGS: 24 15:27:18 -89.187294 0.0643 BFGS: 25 15:27:18 -89.187686 0.0306 BFGS: 26 15:27:18 -89.187791 0.0202 BFGS: 27 15:27:18 -89.187847 0.0187 BFGS: 28 15:27:18 -89.187929 0.0166 BFGS: 29 15:27:18 -89.188008 0.0125 BFGS: 30 15:27:18 -89.188055 0.0103 BFGS: 31 15:27:18 -89.188078 0.0094 BFGS: 32 15:27:18 -89.188094 0.0073 BFGS: 33 15:27:18 -89.188109 0.0064 BFGS: 34 15:27:18 -89.188117 0.0057 BFGS: 35 15:27:18 -89.188120 0.0047 BFGS: 36 15:27:18 -89.188122 0.0053 BFGS: 37 15:27:18 -89.188126 0.0059 BFGS: 38 15:27:18 -89.188133 0.0052 BFGS: 39 15:27:18 -89.188139 0.0037 BFGS: 40 15:27:18 -89.188142 0.0024 BFGS: 41 15:27:18 -89.188143 0.0025 BFGS: 42 15:27:18 -89.188144 0.0023 BFGS: 43 15:27:18 -89.188145 0.0018 BFGS: 44 15:27:18 -89.188147 0.0019 BFGS: 45 15:27:18 -89.188148 0.0018 BFGS: 46 15:27:18 -89.188148 0.0015 BFGS: 47 15:27:18 -89.188148 0.0011 BFGS: 48 15:27:18 -89.188149 0.0009 BFGS: 49 15:27:18 -89.188149 0.0007 BFGS: 50 15:27:18 -89.188149 0.0005 BFGS: 51 15:27:18 -89.188149 0.0005 BFGS: 52 15:27:18 -89.188149 0.0004 BFGS: 53 15:27:18 -89.188149 0.0002 BFGS: 54 15:27:18 -89.188149 0.0001 BFGS: 55 15:27:18 -89.188149 0.0000 BFGS: 56 15:27:18 -89.188149 0.0000 BFGS: 57 15:27:18 -89.188149 0.0000 BFGS: 58 15:27:18 -89.188149 0.0000 BFGS: 59 15:27:18 -89.188149 0.0000 BFGS: 60 15:27:18 -89.188149 0.0000 BFGS: 61 15:27:18 -89.188149 0.0000 BFGS: 62 15:27:18 -89.188149 0.0000 BFGS: 63 15:27:18 -89.188149 0.0000 BFGS: 64 15:27:18 -89.188149 0.0000 BFGS: 65 15:27:18 -89.188149 0.0000 BFGS: 66 15:27:18 -89.188149 0.0000 BFGS: 67 15:27:18 -89.188149 0.0000 BFGS: 68 15:27:18 -89.188149 0.0000 BFGS: 69 15:27:18 -89.188149 0.0000 BFGS: 70 15:27:18 -89.188149 0.0000 BFGS: 71 15:27:18 -89.188149 0.0000 BFGS: 72 15:27:18 -89.188149 0.0000 Minimization converged after 72 steps. Maximum force component: 8.059089865717481e-09 eV/Angstrom Maximum stress component: 2.0529725262116633e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 5.25818202e-01] [3.33333333e-01 6.66666667e-01 3.97667237e-01] [6.66666667e-01 3.33333333e-01 3.97667237e-01] [3.15384443e-01 3.89058434e-32 7.98473295e-01] [1.00000000e+00 3.15384443e-01 7.98473295e-01] [6.84615557e-01 6.84615557e-01 7.98473295e-01] [6.44569751e-01 0.00000000e+00 1.03685440e-01] [1.00000000e+00 6.44569751e-01 1.03685440e-01] [3.55430249e-01 3.55430249e-01 1.03685440e-01] [4.01016001e-37 0.00000000e+00 2.94315815e-03] [3.33333333e-01 6.66666667e-01 9.12708173e-01] [6.66666667e-01 3.33333333e-01 9.12708173e-01] [3.18227198e-01 0.00000000e+00 2.92862227e-01] [1.00000000e+00 3.18227198e-01 2.92862227e-01] [6.81772802e-01 6.81772802e-01 2.92862227e-01] [6.55775981e-01 2.08693276e-32 6.06799813e-01] [1.00000000e+00 6.55775981e-01 6.06799813e-01] [3.44224019e-01 3.44224019e-01 6.06799813e-01]] cellpar = Cell([[7.364771522913689, -2.321080827461379e-19, 3.0507020677310866e-39], [-3.6823857614568447, 6.37807923191147, -1.49659107393155e-37], [2.211869363687533e-39, -6.459842923704815e-37, 5.25146923020602]]) forces = [[ 9.10009734e-49 -2.65771570e-46 2.16056526e-09] [ 9.03386436e-49 -2.63837213e-46 2.14484008e-09] [ 9.03386436e-49 -2.63837213e-46 2.14484008e-09] [-9.78678034e-10 3.08440094e-29 5.98297215e-09] [ 4.89339017e-10 -8.47560040e-10 5.98297215e-09] [ 4.89339017e-10 8.47560040e-10 5.98297215e-09] [ 2.59164937e-09 -8.16784016e-29 7.75326963e-09] [-1.29582468e-09 2.24443419e-09 7.75326963e-09] [-1.29582468e-09 -2.24443419e-09 7.75326963e-09] [-7.21175827e-49 2.10621958e-46 -1.71223162e-09] [-1.20821371e-48 3.52863100e-46 -2.86856776e-09] [ 2.42074180e-31 3.52855471e-46 -2.86856776e-09] [-2.20729943e-09 6.95652319e-29 -5.34411128e-09] [ 1.10364972e-09 -1.91157738e-09 -5.34411128e-09] [ 1.10364972e-09 1.91157738e-09 -5.34411128e-09] [ 3.81864785e-09 -1.20348476e-28 -8.05908987e-09] [-1.90932392e-09 3.30704605e-09 -8.05908987e-09] [-1.90932392e-09 -3.30704605e-09 -8.05908987e-09]] stress = [ 2.05297253e-11 2.05297253e-11 -6.22897637e-12 3.15021939e-48 2.60504406e-49 -3.55220294e-28] energy per atom = -4.954897167049868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0